西华大学学报（自然科学版）2013，Vol.32Issue(1)：16-22,7.DOI:10.3969/j.issn.1673-159X.2013.01.003
InVOx(x=1～5)团簇的结构及稳定性研究
Structures and Stability of InVOx (x =1 ～ 5) Clusters
摘要
Abstract
The equilibrium geometry, vibrational frequency of InVOx (x = 1 ～ 5 ) clusters are studied using density functional theory with B3LYP method. The results indicate that the geometric configurations of ground states for InVOx(x = 1,2) are planar and that for InVOx (x = 3 ～ 5 ) are stereoscopic. The stability for the ground-state structures of InVOx (x = 1 ～ 5) clusters is analyzed in terms of their averaged atomic binding energy ( Eb) , second-order differential energy ( △2 E) , the energy gaps ( Eg ) between the HOMO and LUMO levels, and the dissociated energy ( Ed). The results show that InVO3 cluster is the magic number cluster for this cluster series. Compared with the stability of VOx (x = 1 ～ 5) clusters, the stability of InVO3 cluster is enhanced and that of InVOx (x = 1 , 2, 4, 5) cluster is debased slightly. InVOx (x = 2, 3 , 5 ) shows lower chemical activity than VOx (x = 2, 3, 5 ) and InVOx ( x = 1, 4 ) shows higher chemical activity than VOx ( x = 1, 4). In stero geometric configurations, the chemical reactivity of InVO4 cluster is the strongest among them.关键词
密度泛函理论/稳定构型/基态/稳定性Key words
density-functional theory/ equilibrium geometric configuration/ ground state/ stability分类
化学化工引用本文复制引用
金蓉..InVOx(x=1～5)团簇的结构及稳定性研究[J].西华大学学报（自然科学版）,2013,32(1):16-22,7.基金项目
四川省教育厅重点项目(10ZA105) （10ZA105）
